2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

C17H17N7OS2 — CID 46306243

IUPAC2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nc(-c2ccccc2)cs1)n1c(N)nnc1SCC#N
InChIInChI=1S/C17H17N7OS2/c1-2-13(24-15(19)22-23-17(24)26-9-8-18)14(25)21-16-20-12(10-27-16)11-6-4-3-5-7-11/h3-7,10,13H,2,9H2,1H3,(H2,19,22)(H,20,21,25)
InChIKeyIRECUYPTXJDFAG-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.19
Rot. Bonds7

About 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 46306243) has the molecular formula C17H17N7OS2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
PubChem CID46306243
Molecular FormulaC17H17N7OS2
Molecular Weight399.51 g/mol
Exact Mass399.09
IUPAC Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nc(-c2ccccc2)cs1)n1c(N)nnc1SCC#N
InChIInChI=1S/C17H17N7OS2/c1-2-13(24-15(19)22-23-17(24)26-9-8-18)14(25)21-16-20-12(10-27-16)11-6-4-3-5-7-11/h3-7,10,13H,2,9H2,1H3,(H2,19,22)(H,20,21,25)
InChIKeyIRECUYPTXJDFAG-UHFFFAOYSA-N
XLogP3.19
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide with MolForge

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Related Compounds

2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 46305592
ethyl 2-[[5-amino-4-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306575
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 46305819
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305601
ethyl 2-[2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305444
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)pentanamide
CID 139370957
ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306475
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 23742412
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)propanamide;hydrochloride
CID 153333164
methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306405

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (CID 46306243) is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is CCC(C(=O)Nc1nc(-c2ccccc2)cs1)n1c(N)nnc1SCC#N.
What is the InChIKey of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is IRECUYPTXJDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS2/c1-2-13(24-15(19)22-23-17(24)26-9-8-18)14(25)21-16-20-12(10-27-16)11-6-4-3-5-7-11/h3-7,10,13H,2,9H2,1H3,(H2,19,22)(H,20,21,25).
What are the key properties of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 399.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 46306243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).